N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H33IN4O3S2 — CID 109487568

IUPACN',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H32N4O3S2.HI/c1-20(2)15-24(10-12-28-20)19(21-3)22-13-16-6-8-18(9-7-16)29(25,26)23-14-17-5-4-11-27-17;/h6-9,17,23H,4-5,10-15H2,1-3H3,(H,21,22);1H
InChIKeyUTYWOXQLVJOOHS-UHFFFAOYSA-N
MW568.55 g/mol
LogP2.66
Rot. Bonds6

About N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487568) has the molecular formula C20H33IN4O3S2 and a molecular weight of 568.55 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487568
Molecular FormulaC20H33IN4O3S2
Molecular Weight568.55 g/mol
Exact Mass568.10
IUPAC NameN',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H32N4O3S2.HI/c1-20(2)15-24(10-12-28-20)19(21-3)22-13-16-6-8-18(9-7-16)29(25,26)23-14-17-5-4-11-27-17;/h6-9,17,23H,4-5,10-15H2,1-3H3,(H,21,22);1H
InChIKeyUTYWOXQLVJOOHS-UHFFFAOYSA-N
XLogP2.66
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109484808
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487568) is N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is UTYWOXQLVJOOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2.HI/c1-20(2)15-24(10-12-28-20)19(21-3)22-13-16-6-8-18(9-7-16)29(25,26)23-14-17-5-4-11-27-17;/h6-9,17,23H,4-5,10-15H2,1-3H3,(H,21,22);1H.
What are the key properties of N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 568.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).